2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid

C12H14O4 — CID 57069185

IUPAC2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2COCCO2)cc1
InChIInChI=1S/C12H14O4/c13-12(14)7-9-1-3-10(4-2-9)11-8-15-5-6-16-11/h1-4,11H,5-8H2,(H,13,14)
InChIKeyQXAVQFYYFSGIRL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.40
Rot. Bonds3

About 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid

2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid (PubChem CID 57069185) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid
PubChem CID57069185
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2COCCO2)cc1
InChIInChI=1S/C12H14O4/c13-12(14)7-9-1-3-10(4-2-9)11-8-15-5-6-16-11/h1-4,11H,5-8H2,(H,13,14)
InChIKeyQXAVQFYYFSGIRL-UHFFFAOYSA-N
XLogP1.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid (CID 57069185) is 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid is O=C(O)Cc1ccc(C2COCCO2)cc1.
What is the InChIKey of 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid?
The InChIKey is QXAVQFYYFSGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-12(14)7-9-1-3-10(4-2-9)11-8-15-5-6-16-11/h1-4,11H,5-8H2,(H,13,14).
What are the key properties of 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid?
2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 57069185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).